CID 600986

80866-94-0

Structural Information

Molecular Formula
C8H8N2O5
SMILES
CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CO
InChI
InChI=1S/C8H8N2O5/c1-5-6(4-11)2-7(9(12)13)3-8(5)10(14)15/h2-3,11H,4H2,1H3
InChIKey
HLBXFLNVFJFEKD-UHFFFAOYSA-N
Compound name
(2-methyl-3,5-dinitrophenyl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

212.04332 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.050596 142.3
[M+Na]+ 235.032538 149.5
[M-H]- 211.036044 145.4
[M+NH4]+ 230.077143 158.5
[M+K]+ 251.006478 139.9
[M+H-H2O]+ 195.040580 145.6
[M+HCOO]- 257.041521 167.3
[M+CH3COO]- 271.057171 174.9
[M+Na-2H]- 233.017986 150.4
[M]+ 212.04277142 139.9
[M]- 212.04386858 139.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe